2-[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 648679
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(c1nc2CCCc2cc1C(=O)N)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H21N5O/c1-24(13-14-6-8-16(9-7-14)25-11-3-10-22-25)20-17(19(21)26)12-15-4-2-5-18(15)23-20/h3,6-12H,2,4-5,13H2,1H3,(H2,21,26)
• InChIKey: IBPHOFYSEUIXSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[methyl({[4-(pyrazol-1-yl)phenyl]methyl})amino]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-{methyl[4-(1H-pyrazol-1-yl)benzyl]amino}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.059395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3958862
• LogD (pH = 7.4): 2.9838307
• Log P: 3.0006082
• 摩尔折射率: 103.1533 cm^3
• 极化性: 38.39334 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.54
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5